7-(3-octyloxiran-2-yl)heptyl benzoate

C24H38O3 — CID 101321651

IUPAC7-(3-octyloxiran-2-yl)heptyl benzoate
SMILESCCCCCCCCC1OC1CCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C24H38O3/c1-2-3-4-5-7-13-18-22-23(27-22)19-14-8-6-9-15-20-26-24(25)21-16-11-10-12-17-21/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3
InChIKeyVRINZIWYHGQTQB-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.70
Rot. Bonds16

About 7-(3-octyloxiran-2-yl)heptyl benzoate

7-(3-octyloxiran-2-yl)heptyl benzoate (PubChem CID 101321651) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 7-(3-octyloxiran-2-yl)heptyl benzoate.

Molecular Properties

Compound Name7-(3-octyloxiran-2-yl)heptyl benzoate
PubChem CID101321651
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name7-(3-octyloxiran-2-yl)heptyl benzoate
SMILESCCCCCCCCC1OC1CCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C24H38O3/c1-2-3-4-5-7-13-18-22-23(27-22)19-14-8-6-9-15-20-26-24(25)21-16-11-10-12-17-21/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3
InChIKeyVRINZIWYHGQTQB-UHFFFAOYSA-N
XLogP6.70
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
pentyl benzoate;2-propyloxirane
CID 174770371
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 7-(3-octyloxiran-2-yl)heptyl benzoate?
The IUPAC name of 7-(3-octyloxiran-2-yl)heptyl benzoate (CID 101321651) is 7-(3-octyloxiran-2-yl)heptyl benzoate.
What is the SMILES notation for 7-(3-octyloxiran-2-yl)heptyl benzoate?
The canonical SMILES for 7-(3-octyloxiran-2-yl)heptyl benzoate is CCCCCCCCC1OC1CCCCCCCOC(=O)c1ccccc1.
What is the InChIKey of 7-(3-octyloxiran-2-yl)heptyl benzoate?
The InChIKey is VRINZIWYHGQTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-2-3-4-5-7-13-18-22-23(27-22)19-14-8-6-9-15-20-26-24(25)21-16-11-10-12-17-21/h10-12,16-17,22-23H,2-9,13-15,18-20H2,1H3.
What are the key properties of 7-(3-octyloxiran-2-yl)heptyl benzoate?
7-(3-octyloxiran-2-yl)heptyl benzoate has a molecular weight of 374.57 g/mol, XLogP of 6.70, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-octyloxiran-2-yl)heptyl benzoate is sourced from PubChem (CID 101321651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).